[gmx-users] convergence problem

Shine A shine.a at iisertvm.ac.in
Wed Nov 28 10:20:59 CET 2012


   I am studying the dynamics of membrane proteins using KALP-15 in DPPC.
Output of energy minimization step is like this.

   Reached the maximum number of steps before reaching Fmax < 100

 writing lowest energy coordinates.

 Steepest Descents did not converge to Fmax < 100 in 20001 steps.
 Potential Energy  = -2.3055431e+05
 Maximum force     =  4.9160068e+02 on atom 3105
 Norm of force     =  8.8015385e+00
Is it wrong to do equilibration step further? and how to converge energy

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